Abstract Furfuryl mercaptan has the aroma characteristics of coffee. However, it is unstable during storage of coffee brew and roasted coffee. In order to enhance the stability of furfuryl mercaptan, furfuryl mercaptan-β-cyclodextrin inclusion complex was synthesized using the precipitation method in this work. Fourier transform infrared spectroscopy, x-ray diffraction, and thermogravimetric analysis (TG) were used to characterize the resulting products. The interaction of furfuryl mercaptan with β-cyclodextrin was investigated by the molecular mechanics (MM) method. These changes in FTIR and XRD gave supporting evidence for the successful formation of furfuryl mercaptan-β-cyclodextrin inclusion complex. The TG results showed that the formation of furfuryl mercaptan-β-cyclodextrin inclusion complex could improve the thermal stability of furfuryl mercaptan and provide a long-lasting effect. The structure of furfuryl mercaptan-β-cyclodextrin inclusion complex with the minimum energy was obtained by MM2 calculation, and the minimum binding energy was –77.0 kJ mol−1 at –1.96 × 10–10 m.

中文翻译：

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糠硫醇-β-环糊精包合物的形成、表征及其热释放特性

摘要 糠硫醇具有咖啡的香气特征。然而，它在咖啡冲泡和烘焙咖啡的储存过程中不稳定。为了提高糠硫醇的稳定性，本工作采用沉淀法合成了糠硫醇-β-环糊精包合物。傅里叶变换红外光谱、X 射线衍射和热重分析 (TG) 用于表征所得产物。采用分子力学（MM）方法研究糠硫醇与β-环糊精的相互作用。FTIR 和 XRD 的这些变化为成功形成糠基硫醇-β-环糊精包合物提供了支持性证据。TG结果表明，糠硫醇-β-环糊精包合物的形成可以提高糠硫醇的热稳定性并提供长效效果。通过MM2计算得到具有最小能量的糠硫醇-β-环糊精包合物结构，在–1.96 × 10–10 m处最小结合能为–77.0 kJ mol-1。